5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate

C18H24N2O6S — CID 167954640

IUPAC5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1sc2c(c1NC(=O)[C@@H]1CCCO1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H24N2O6S/c1-18(2,3)26-17(23)20-8-10-12(9-20)27-14(16(22)24-4)13(10)19-15(21)11-6-5-7-25-11/h11H,5-9H2,1-4H3,(H,19,21)/t11-/m0/s1
InChIKeyBRTXOLWXWZGKDM-NSHDSACASA-N
MW396.47 g/mol
LogP2.90
Rot. Bonds3

About 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate

5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate (PubChem CID 167954640) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate
PubChem CID167954640
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1sc2c(c1NC(=O)[C@@H]1CCCO1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H24N2O6S/c1-18(2,3)26-17(23)20-8-10-12(9-20)27-14(16(22)24-4)13(10)19-15(21)11-6-5-7-25-11/h11H,5-9H2,1-4H3,(H,19,21)/t11-/m0/s1
InChIKeyBRTXOLWXWZGKDM-NSHDSACASA-N
XLogP2.90
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
methyl 4-methyl-3-(oxolane-2-carbonylamino)thiophene-2-carboxylate
CID 114916149
5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 122504383
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167
methyl 1,5-dimethyl-4-(oxolane-2-carbonylamino)pyrazole-3-carboxylate
CID 110280743
methyl (6R)-6-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 704113
tert-butyl 2-(cyclopropylcarbamoyl)morpholine-4-carboxylate
CID 59494690
(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 840031
6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71007517
N-[5-(3,5-dimethoxybenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxolane-2-carboxamide
CID 90525996
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 1086842

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate (CID 167954640) is 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate is COC(=O)c1sc2c(c1NC(=O)[C@@H]1CCCO1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate?
The InChIKey is BRTXOLWXWZGKDM-NSHDSACASA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-18(2,3)26-17(23)20-8-10-12(9-20)27-14(16(22)24-4)13(10)19-15(21)11-6-5-7-25-11/h11H,5-9H2,1-4H3,(H,19,21)/t11-/m0/s1.
What are the key properties of 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate has a molecular weight of 396.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 167954640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).